8,9-dichloro-1H,2H,3H,4H,4aH,5H,6H-piperazino[1,2-a]quinoxalin-5-one hydrochloride

• ChemBase ID: 154275
• Molecular Formular: C11H12Cl3N3O
• Molecular Mass: 308.59148
• Monoisotopic Mass: 307.00459506
• SMILES: c1c2c(cc(c1Cl)Cl)N1CCNCC1C(=O)N2.Cl
• Canonical SMILES: O=C1Nc2cc(Cl)c(cc2N2C1CNCC2)Cl.Cl
• InChI: InChI=1S/C11H11Cl2N3O.ClH/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8;/h3-4,10,14H,1-2,5H2,(H,15,17);1H
• InChIKey: YPNWSZJDAKOUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dichloro-1H,2H,3H,4H,4aH,5H,6H-piperazino[1,2-a]quinoxalin-5-one hydrochloride
• IUPAC Traditional name: 8,9-dichloro-1H,2H,3H,4H,4aH,6H-piperazino[1,2-a]quinoxalin-5-one hydrochloride
• Synonyms: 8,9-Dichloro-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5(6H)-one hydrochloride; WAY 161503 hydrochloride

Database IDs

• CAS Number: 276695-22-8
• MDL Number: MFCD06411596
• PubChem SID: 162248414
• PubChem CID: 21976692

CALCULATED PROPERTIES

• Acid pKa: 12.700139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5986529
• LogD (pH = 7.4): 1.1356292
• Log P: 1.9044464
• Molar Refractivity: 68.9008 cm^3
• Polarizability: 25.777506 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: white to off-white powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: nwg
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H11Cl2N3O · HCl

DETAILS

Sigma Aldrich - W0270

Biochem/physiol Actions
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